Temperature–energy-space sampling molecular dynamics: deterministic and single-replica method utilizing continuous temperature system

DOI10.1088/1751-8121/ABA027OpenAlexW3038012858MaRDI QIDQ5870646FDOQ5870646

Authors: Ikuo Fukuda, Kei Moritsugu 

Publication date: 23 January 2023

Published in: Journal of Physics A: Mathematical and Theoretical (Search for Journal in Brave)

Full work available at URL: https://doi.org/10.1088/1751-8121/aba027

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zbMATH Keywords

invariant measuremolecular dynamicstemperature systemenhanced samplingcoupled Nosé-Hoover equation

Mathematics Subject Classification ID

Statistical mechanics, structure of matter (82-XX) Quantum theory (81-XX)

Cites Work

• Free energy computations. A mathematical perspective
• An introduction to Markov state models and their application to long timescale molecular simulation
• Molecular modeling and simulation. An interdisciplinary guide
• A gentle stochastic thermostat for molecular dynamics
• Thermostats for ``slow configurational modes
• Deterministic thermostats, theories of nonequilibrium systems and parallels with the ergodic condition
• Self-healing umbrella sampling: convergence and efficiency
• Coupled Nosé–Hoover equations of motions without time scaling
• Double density dynamics: realizing a joint distribution of a physical system and a parameter system
• Symmetric, explicit numerical integrator for molecular dynamics equations of motion with a generalized friction

Cited In (3)

• Time evolution in the unimolecular master equation at low temperatures: Full spectral solution with scalable iterative methods and high precision
• Langevin thermostat for robust configurational and kinetic sampling
• The Nosé-Poincaré method for constant temperature molecular dynamics

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